name |
institute |
WG |
metals |
techniques |
resources |
expt/comp |
Mariusz Radoń |
Jagiellonian Univ. Kraków |
WG 2 |
Fe, Mn, Co,
Cu, Ru, Mo
|
Multiconfigurational methods (CASSCF, CASPT2, RASPT2, NEVPT2), DFT, CC methods
|
Local computer cluster and access to supercomputing centers (CYFRONET, WCSS)
|
Comp.
|
Kallol Ray |
Humboldt-University Berlin |
WG 4 |
Fe,
Co,
Ni,
Cu
|
Synthesis, Kinetics, High-Valent Metal-Oxo, Metal-Nitrenes, Dioxygen activation, water oxidation
|
UV-Vis fitted with cryostat (-100 to +100 °C), X-ray absorption spectroscopy
|
Exp.
|
Vincent Robert |
Univ. Strasbourg |
WG 3 |
Fe,
Ni,
Co
|
CASSCF + PT2, DDCI, localization approaches, model Hamiltonians
|
MOLCAS, CIPSI
|
Comp.
|
Daniel Ruiz-Molina |
Institut Català de Nanociència I Nanotecnologia |
WG 3,
WG 4
|
Co,
Fe,
Ni,
Mn,
Zn
|
Nanostructuration, Spin transition, Redox-active ligands
|
Chemical lab and scale-up capabilities, Spectroscopies, Optical and electron microscopy, TEM, X-ray, TG-DSC, SQUID, XPS
|
Exp.
|
Ulf Ryde |
Univ. of Lund |
WG 2,
WG 4
|
Fe,
Co,
Ni,
Cu,
Zn,
Mn,
Mo, W, Ca, Mg
|
DFT, QM/MM, Quantum refinement, QM/MM+EXAFS, Free-energy perturbations
|
Computers
|
Comp.
|